(1R,3S)-3-methoxy-7-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-3-methyl-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 380253
• 分子式: C21H29NO4
• 平均质量: 359.45926
• 单一同位素质量: 359.20965841
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)c1cc(c(cc1)OC)CC=C)CC2
• Canonical SMILES: C=CCc1cc(ccc1OC)C(=O)N1CCC2(CC1)[C@H](O)C[C@]2(C)OC
• InChI: InChI=1S/C21H29NO4/c1-5-6-15-13-16(7-8-17(15)25-3)19(24)22-11-9-21(10-12-22)18(23)14-20(21,2)26-4/h5,7-8,13,18,23H,1,6,9-12,14H2,2-4H3/t18-,20+/m1/s1
• InChIKey: SVFGVTQZWMMQFZ-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-3-methyl-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-3-methyl-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-(3-allyl-4-methoxybenzoyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.664699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0196996
• LogD (pH = 7.4): 2.0196998
• Log P: 2.0196998
• 摩尔折射率: 102.0216 cm^3
• 极化性: 39.230003 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.78
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5