(2R,3R)-3-(dimethylamino)-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 794315
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)N(C)C)O)CC1
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)C1=C(C)OCCO1)C
• InChI: InChI=1S/C21H28N2O4/c1-14-18(27-13-12-26-14)20(25)23-10-8-21(9-11-23)16-7-5-4-6-15(16)17(19(21)24)22(2)3/h4-7,17,19,24H,8-13H2,1-3H3/t17-,19+/m1/s1
• InChIKey: ZXLWZKVQWFHLCN-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.914659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7238395
• LogD (pH = 7.4): -1.0525186
• Log P: 0.370627
• 摩尔折射率: 105.1541 cm^3
• 极化性: 40.26198 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.44
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 2