(3S,4R)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 750961
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)Cc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C19H30N2O3/c1-13(2)15-11-21(12-16(15)20(3)4)10-14-8-18-19(9-17(14)22-5)24-7-6-23-18/h8-9,13,15-16H,6-7,10-12H2,1-5H3/t15-,16+/m0/s1
• InChIKey: LWIRGWHVPKRXGS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1330615
• LogD (pH = 7.4): 0.10656055
• Log P: 2.4478614
• 摩尔折射率: 96.173 cm^3
• 极化性: 37.88824 Å^3
• 极化表面积: 34.17 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: 0
• Log P: 2.34
• LOG S: -2.63
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5