4-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]oxane-4-carbonitrile

• ChemBase编号: 619798
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: N1(C(=O)C2(C#N)CCOCC2)C[C@@H]([C@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)C(=O)C1(C#N)CCOCC1
• InChI: InChI=1S/C16H27N3O2/c1-4-5-13-10-19(11-14(13)18(2)3)15(20)16(12-17)6-8-21-9-7-16/h13-14H,4-11H2,1-3H3/t13-,14-/m0/s1
• InChIKey: PJHKQLRUROKONI-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]oxane-4-carbonitrile
• IUPAC传统名: 4-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]oxane-4-carbonitrile
• 别名: 4-{[(3R*,4S*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]carbonyl}tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2475898
• LogD (pH = 7.4): -0.6796637
• Log P: 0.97903264
• 摩尔折射率: 82.4116 cm^3
• 极化性: 32.017735 Å^3
• 极化表面积: 56.57 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: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.15
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 4