1-methyl-1'-[2-(oxan-2-ylmethoxy)acetyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 422933
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)COCC1OCCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1N(C2=O)C)COCC1CCCCO1
• InChI: InChI=1S/C21H28N2O4/c1-22-18-8-3-2-7-17(18)21(20(22)25)9-11-23(12-10-21)19(24)15-26-14-16-6-4-5-13-27-16/h2-3,7-8,16H,4-6,9-15H2,1H3
• InChIKey: UMLPUWUYPVQRPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[2-(oxan-2-ylmethoxy)acetyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[2-(oxan-2-ylmethoxy)acetyl]spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 19.818655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.194151
• LogD (pH = 7.4): 1.194151
• Log P: 1.194151
• 摩尔折射率: 101.8815 cm^3
• 极化性: 39.568314 Å^3
• 极化表面积: 59.08 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: 2.06
• LOG S: -3.67
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4