[(5-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 856569
• 分子式: C19H31N3S
• 平均质量: 333.53454
• 单一同位素质量: 333.22386901
• SMILES: N1([C@H]2CN(Cc3scc(c3)CN(C)C)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: CN(Cc1csc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C19H31N3S/c1-20(2)8-17-7-19(23-14-17)13-21-9-16-5-6-18(12-21)22(11-16)10-15-3-4-15/h7,14-16,18H,3-6,8-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: XDAONSBDICTFQU-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{[(1S*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.9437032
• LogD (pH = 7.4): 0.09191446
• Log P: 2.9667037
• 摩尔折射率: 99.8468 cm^3
• 极化性: 39.001892 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.7
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6