2-(cyclopropylmethyl)-9-[6-(methoxymethyl)pyridine-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 640042
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1nc(COC)ccc1)CC2)CC1CC1
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H29N3O3/c1-27-14-17-3-2-4-18(22-17)20(26)23-11-9-21(10-12-23)8-7-19(25)24(15-21)13-16-5-6-16/h2-4,16H,5-15H2,1H3
• InChIKey: PMBYBIMBZAWZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[6-(methoxymethyl)pyridine-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[6-(methoxymethyl)pyridine-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0617841
• LogD (pH = 7.4): 1.0617853
• Log P: 1.0617853
• 摩尔折射率: 102.5499 cm^3
• 极化性: 39.618355 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.24
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5