(1S,5R)-6-(cyclopropylmethyl)-3-(thiophen-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 833276
• 分子式: C16H24N2S
• 平均质量: 276.44016
• 单一同位素质量: 276.16601978
• SMILES: N1([C@H]2CN(Cc3cscc3)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: s1ccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H24N2S/c1-2-13(1)9-18-10-14-3-4-16(18)11-17(7-14)8-15-5-6-19-12-15/h5-6,12-14,16H,1-4,7-11H2/t14-,16+/m0/s1
• InChIKey: SLVCIJDWZQCTHN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(thiophen-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(thiophen-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(3-thienylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.4611224
• LogD (pH = 7.4): 0.89440054
• Log P: 2.8928676
• 摩尔折射率: 81.52 cm^3
• 极化性: 31.945194 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.48
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4