2-cyclopropyl-8-[(1-methyl-1H-indol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 667567
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H29N3O/c1-23-19(13-17-5-2-3-6-20(17)23)14-24-12-4-10-22(15-24)11-9-21(26)25(16-22)18-7-8-18/h2-3,5-6,13,18H,4,7-12,14-16H2,1H3
• InChIKey: YRQRVFBWVNRMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(1-methyl-1H-indol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[(1-methylindol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(1-methyl-1H-indol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.37698492
• LogD (pH = 7.4): 1.3219436
• Log P: 2.6630971
• 摩尔折射率: 104.6807 cm^3
• 极化性: 41.81432 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.13
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3