9-(cyclopropylmethyl)-4-[4-(hydroxymethyl)benzoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 684152
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)c2ccc(cc2)CO)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C22H31N3O3/c1-23-12-13-25(21(28)19-6-4-18(15-26)5-7-19)16-22(23)9-8-20(27)24(11-10-22)14-17-2-3-17/h4-7,17,26H,2-3,8-16H2,1H3
• InChIKey: KNSJUYJWIVHJGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-[4-(hydroxymethyl)benzoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-[4-(hydroxymethyl)benzoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-[4-(hydroxymethyl)benzoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.891252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4508351
• LogD (pH = 7.4): 0.22769442
• Log P: 0.64762264
• 摩尔折射率: 109.3486 cm^3
• 极化性: 41.950806 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.37
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4