1'-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 852926
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)C1CN(CCC1)CCOC)CC2
• Canonical SMILES: COCCN1CCCC(C1)C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H29N3O3/c1-27-14-13-23-10-4-5-16(15-23)19(25)24-11-8-21(9-12-24)17-6-2-3-7-18(17)22-20(21)26/h2-3,6-7,16H,4-5,8-15H2,1H3,(H,22,26)
• InChIKey: XACGADMNCTUZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-{[1-(2-methoxyethyl)piperidin-3-yl]carbonyl}spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9581634
• LogD (pH = 7.4): -0.35912198
• Log P: 1.2366066
• 摩尔折射率: 106.0723 cm^3
• 极化性: 40.389927 Å^3
• 极化表面积: 61.88 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: 1.74
• LOG S: -3.39
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4