N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[4-(pyrrolidin-1-yl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 325282
• 分子式: C27H39N3O
• 平均质量: 421.61806
• 单一同位素质量: 421.30931288
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1ccc(N3CCCC3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)N1CCCC1)NCCC1=CCCCC1
• InChI: InChI=1S/C27H39N3O/c31-26(28-15-12-22-6-2-1-3-7-22)25-20-27(25)13-18-29(19-14-27)21-23-8-10-24(11-9-23)30-16-4-5-17-30/h6,8-11,25H,1-5,7,12-21H2,(H,28,31)
• InChIKey: ZASCYDLCSUDGGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[4-(pyrrolidin-1-yl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[4-(pyrrolidin-1-yl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-[4-(1-pyrrolidinyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 16.046083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9410384
• LogD (pH = 7.4): 2.5934343
• Log P: 4.116987
• 摩尔折射率: 130.1656 cm^3
• 极化性: 49.740543 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.84
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7