N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 744656
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)C1N(CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(C1CC1)Cc1cccc(c1)O)CCN(CC2)C
• InChI: InChI=1S/C23H35N3O2/c1-3-11-25-17-23(9-12-24(2)13-10-23)15-21(25)22(28)26(19-7-8-19)16-18-5-4-6-20(27)14-18/h4-6,14,19,21,27H,3,7-13,15-17H2,1-2H3
• InChIKey: KCTASHWBZOLWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-cyclopropyl-N-(3-hydroxybenzyl)-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.437066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.935823
• LogD (pH = 7.4): -1.361945
• Log P: 1.7214967
• 摩尔折射率: 113.4465 cm^3
• 极化性: 44.315342 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.34
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6