9-(cyclopropylmethyl)-4-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 686518
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1c(cn2c1cccc2)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)Cc1nc2n(c1)cccc2
• InChI: InChI=1S/C22H31N5O/c1-24-12-13-25(15-19-16-26-10-3-2-4-20(26)23-19)17-22(24)8-7-21(28)27(11-9-22)14-18-5-6-18/h2-4,10,16,18H,5-9,11-15,17H2,1H3
• InChIKey: VLNVPLJDHGLLMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4306679
• LogD (pH = 7.4): -0.37099957
• Log P: 0.9261523
• 摩尔折射率: 111.5598 cm^3
• 极化性: 42.98238 Å^3
• 极化表面积: 44.09 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: 0
• Log P: 1.31
• LOG S: -3.1
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4