9-(cyclopropylmethyl)-4-(3-hydroxy-2-methylbenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 645714
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C22H31N3O3/c1-16-18(4-3-5-19(16)26)21(28)25-13-12-23(2)22(15-25)9-8-20(27)24(11-10-22)14-17-6-7-17/h3-5,17,26H,6-15H2,1-2H3
• InChIKey: NIYUMKIGAJBJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(3-hydroxy-2-methylbenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(3-hydroxy-2-methylbenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(3-hydroxy-2-methylbenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.286214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47033182
• LogD (pH = 7.4): 1.2015128
• Log P: 1.454767
• 摩尔折射率: 109.5548 cm^3
• 极化性: 41.867477 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: 1.72
• LOG S: -2.9
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3