(1R,5R)-6-(cyclopropylmethyl)-3-(naphthalene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 546574
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: N1(C(=O)c2c3c(ccc2)cccc3)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cccc2c1cccc2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C22H26N2O/c25-22(21-7-3-5-18-4-1-2-6-20(18)21)24-14-17-10-11-19(15-24)23(13-17)12-16-8-9-16/h1-7,16-17,19H,8-15H2/t17-,19-/m1/s1
• InChIKey: ODILAHFOEUVHAH-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(naphthalene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(naphthalene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(1-naphthoyl)-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): 0.17708549
• LogD (pH = 7.4): 1.6776469
• Log P: 3.458498
• 摩尔折射率: 101.1935 cm^3
• 极化性: 40.32323 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.43
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3