3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 489741
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CCC1)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H31N5O/c26-19(18-14-20(16-23-18)5-8-21-9-6-20)25-11-3-10-24(12-13-25)15-17-4-1-2-7-22-17/h1-2,4,7,18,21,23H,3,5-6,8-16H2
• InChIKey: CPIBIWFQYDIFMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-2,8-diazaspiro[4.5]decane
• 别名: 3-{[4-(2-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.6753054
• LogD (pH = 7.4): -5.5734873
• Log P: -0.35835055
• 摩尔折射率: 102.6288 cm^3
• 极化性: 40.654114 Å^3
• 极化表面积: 60.5 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: 2
• Log P: -0.32
• LOG S: -1.54
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 3