1'-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 674799
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(CC1(CCNC1)O)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)CC1(O)CNCC1)cccc2
• InChI: InChI=1S/C18H25N3O2/c1-20-15-5-3-2-4-14(15)18(16(20)22)7-10-21(11-8-18)13-17(23)6-9-19-12-17/h2-5,19,23H,6-13H2,1H3
• InChIKey: AWTSNOSIYRFZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.016372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.319999
• LogD (pH = 7.4): -3.3260157
• Log P: 0.09568569
• 摩尔折射率: 89.7741 cm^3
• 极化性: 35.104008 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.12
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2