[(2S,4R)-4-(dimethylamino)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 773006
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(Cc2c(cc3c(c2)OCCO3)OC)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1cc2OCCOc2cc1OC)N(C)C
• InChI: InChI=1S/C17H26N2O4/c1-18(2)13-7-14(11-20)19(10-13)9-12-6-16-17(8-15(12)21-3)23-5-4-22-16/h6,8,13-14,20H,4-5,7,9-11H2,1-3H3/t13-,14+/m1/s1
• InChIKey: KNCCMNGWHDGBFC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-(dimethylamino)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.10913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6892133
• LogD (pH = 7.4): -1.1572851
• Log P: 0.6066153
• 摩尔折射率: 88.5695 cm^3
• 极化性: 34.83305 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.6
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 5