9-(cyclopropylmethyl)-4-(3-hydroxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 500117
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)c2cc(O)ccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C21H29N3O3/c1-22-11-12-24(20(27)17-3-2-4-18(25)13-17)15-21(22)8-7-19(26)23(10-9-21)14-16-5-6-16/h2-4,13,16,25H,5-12,14-15H2,1H3
• InChIKey: OZXPXFKOCMGXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(3-hydroxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(3-hydroxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(3-hydroxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 8.843247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9702826
• LogD (pH = 7.4): 0.6866052
• Log P: 0.90703994
• 摩尔折射率: 104.5136 cm^3
• 极化性: 40.10309 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.4
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3