9-[(3-methylphenyl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 480914
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(ccc1)C)CC2)CCc1ccncc1
• Canonical SMILES: Cc1cccc(c1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C24H31N3O/c1-20-3-2-4-22(17-20)18-26-15-10-24(11-16-26)9-5-23(28)27(19-24)14-8-21-6-12-25-13-7-21/h2-4,6-7,12-13,17H,5,8-11,14-16,18-19H2,1H3
• InChIKey: ZZMZAYQKBMTAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-methylphenyl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-methylphenyl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-methylbenzyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30820128
• LogD (pH = 7.4): 1.2788502
• Log P: 3.1080692
• 摩尔折射率: 114.0147 cm^3
• 极化性: 44.183044 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.31
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5