(1S,9S)-11-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 458848
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n12c([C@@H]3CN(C(=O)c4c(nc5c(c4)CCC5)OC)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H23N3O3/c1-27-20-16(9-14-4-2-5-17(14)22-20)21(26)23-10-13-8-15(12-23)18-6-3-7-19(25)24(18)11-13/h3,6-7,9,13,15H,2,4-5,8,10-12H2,1H3
• InChIKey: KZXHXKDMHQLLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9R)-11-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2844464
• LogD (pH = 7.4): 1.2849717
• Log P: 1.2849784
• 摩尔折射率: 104.2419 cm^3
• 极化性: 38.245514 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.2
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2