propan-2-yl 4-[(3-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 748626
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N1CCC2(N(CCN(C2)Cc2cc(OC)ccc2)C)CC1)OC(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(C2(C1)CCN(CC2)C(=O)OC(C)C)C
• InChI: InChI=1S/C21H33N3O3/c1-17(2)27-20(25)24-10-8-21(9-11-24)16-23(13-12-22(21)3)15-18-6-5-7-19(14-18)26-4/h5-7,14,17H,8-13,15-16H2,1-4H3
• InChIKey: GIXHSIDNBZVWGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-[(3-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: isopropyl 4-[(3-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• 别名: isopropyl 4-(3-methoxybenzyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8213922
• LogD (pH = 7.4): 0.8980663
• Log P: 2.1742342
• 摩尔折射率: 107.5169 cm^3
• 极化性: 42.12022 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.78
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5