(1R,3S)-3-methoxy-7-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-methyl-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 866266
• 分子式: C19H34N2O4
• 平均质量: 354.48426
• 单一同位素质量: 354.25185758
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)C1CCN(CC1)CCOC)CC2
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1CCC2(CC1)[C@H](O)C[C@]2(C)OC
• InChI: InChI=1S/C19H34N2O4/c1-18(25-3)14-16(22)19(18)6-10-21(11-7-19)17(23)15-4-8-20(9-5-15)12-13-24-2/h15-16,22H,4-14H2,1-3H3/t16-,18+/m1/s1
• InChIKey: YASULKXHJWEMSO-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-methyl-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-methyl-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-{[1-(2-methoxyethyl)-4-piperidinyl]carbonyl}-3-methyl-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.6647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3580713
• LogD (pH = 7.4): -1.6514643
• Log P: -0.33572373
• 摩尔折射率: 97.3704 cm^3
• 极化性: 38.295906 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.11
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5