2-(cyclopropylmethyl)-9-[(3,4-dimethoxypyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 853804
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(ccn1)OC)OC)CC2)CC1CC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H31N3O3/c1-26-18-6-10-22-17(20(18)27-2)14-23-11-8-21(9-12-23)7-5-19(25)24(15-21)13-16-3-4-16/h6,10,16H,3-5,7-9,11-15H2,1-2H3
• InChIKey: HGDZILBDBDMARA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[(3,4-dimethoxypyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[(3,4-dimethoxypyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(3,4-dimethoxypyridin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35259837
• LogD (pH = 7.4): 0.9887093
• Log P: 1.1282201
• 摩尔折射率: 103.9521 cm^3
• 极化性: 40.798603 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6