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

• ChemBase编号: 519137
• 分子式: C19H25ClN2O
• 平均质量: 332.8676
• 单一同位素质量: 332.16554111
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H25ClN2O/c20-17-4-1-3-16(11-17)12-21-10-8-19(14-21)7-2-9-22(18(19)23)13-15-5-6-15/h1,3-4,11,15H,2,5-10,12-14H2
• InChIKey: BDXLJLYTOBYRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-chlorobenzyl)-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): 0.09966173
• LogD (pH = 7.4): 1.7339703
• Log P: 3.2511735
• 摩尔折射率: 93.9604 cm^3
• 极化性: 36.67443 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.5
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4