1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 423345
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: [C@@]12(C(=O)N3CCN(c4c(cncc4)C)CCC3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H29N5O/c1-15-10-20-5-4-17(15)23-6-3-7-24(9-8-23)18(25)19-13-21-11-16(19)12-22(2)14-19/h4-5,10,16,21H,3,6-9,11-14H2,1-2H3/t16-,19-/m1/s1
• InChIKey: FWYWJAHRQFBZPA-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: (3aR*,6aR*)-2-methyl-3a-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]carbonyl}octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.745689
• LogD (pH = 7.4): -4.665591
• Log P: -0.20165335
• 摩尔折射率: 100.2769 cm^3
• 极化性: 38.3453 Å^3
• 极化表面积: 51.71 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: 1
• Log P: 1.79
• LOG S: -3.24
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 2