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

• ChemBase编号: 508110
• 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(Cc4ncccc4)CCC3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H29N5O/c1-22-12-16-11-20-14-19(16,15-22)18(25)24-8-4-7-23(9-10-24)13-17-5-2-3-6-21-17/h2-3,5-6,16,20H,4,7-15H2,1H3/t16-,19-/m1/s1
• InChIKey: KHEMKAWGHRBMLW-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-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: (3aR*,6aR*)-2-methyl-3a-{[4-(pyridin-2-ylmethyl)-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): -7.439855
• LogD (pH = 7.4): -4.3966093
• Log P: -0.80024993
• 摩尔折射率: 98.8276 cm^3
• 极化性: 38.81138 Å^3
• 极化表面积: 51.71 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -1.79
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 3