dimethyl[3-(3-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}phenoxy)propyl]amine

• ChemBase编号: 732830
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1([C@@H]2CN(CC[C@H]1CC2)C)Cc1cc(OCCCN(C)C)ccc1
• Canonical SMILES: CN(CCCOc1cccc(c1)CN1[C@H]2CCN(C[C@@H]1CC2)C)C
• InChI: InChI=1S/C20H33N3O/c1-21(2)11-5-13-24-20-7-4-6-17(14-20)15-23-18-8-9-19(23)16-22(3)12-10-18/h4,6-7,14,18-19H,5,8-13,15-16H2,1-3H3/t18-,19+/m1/s1
• InChIKey: AUHRTPKWPZIMME-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-(3-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}phenoxy)propyl]amine
• IUPAC传统名: dimethyl[3-(3-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}phenoxy)propyl]amine
• 别名: N,N-dimethyl-3-(3-{[(1S*,6R*)-3-methyl-3,9-diazabicyclo[4.2.1]non-9-yl]methyl}phenoxy)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.965868
• LogD (pH = 7.4): -2.1348898
• Log P: 2.2679865
• 摩尔折射率: 101.7453 cm^3
• 极化性: 39.938854 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.26
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7