2-(3-chlorobenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 668483
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H23ClN2O2/c20-16-4-1-3-15(11-16)17(23)22-10-8-19(13-22)7-2-9-21(18(19)24)12-14-5-6-14/h1,3-4,11,14H,2,5-10,12-13H2
• InChIKey: AFIXDKBRGRUCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorobenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-chlorobenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-chlorobenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6077678
• LogD (pH = 7.4): 2.6077693
• Log P: 2.6077693
• 摩尔折射率: 94.2895 cm^3
• 极化性: 36.16645 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.35
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3