(2S,4S)-4-amino-1-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 319004
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(=O)c2c3c(nc4c2CCC4)onc3C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C19H25N5O3/c1-9(2)21-17(25)14-7-11(20)8-24(14)19(26)16-12-5-4-6-13(12)22-18-15(16)10(3)23-27-18/h9,11,14H,4-8,20H2,1-3H3,(H,21,25)/t11-,14-/m0/s1
• InChIKey: MRTQMRAPPDXWHF-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-isopropyl-1-[(3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridin-4-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.959361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0909455
• LogD (pH = 7.4): -1.888881
• Log P: -0.1513031
• 摩尔折射率: 99.7767 cm^3
• 极化性: 38.29582 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.36
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 3